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Works (17)

Atom-based machine learning for estimating nucleophilicity and electrophilicity with applications to retrosynthesis and chemical stability

Chemical Science
2025 | Journal article
DOI: 10.1039/D4SC07297A
Contributors: Nicolai Ree; Jan M. Wollschläger; Andreas H. Göller; Jan H. Jensen
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Automated quantum chemistry for estimating nucleophilicity and electrophilicity with applications to retrosynthesis and covalent inhibitors

Digital Discovery
2024 | Journal article
DOI: 10.1039/D3DD00224A
Contributors: Nicolai Ree; Andreas H. Göller; Jan H. Jensen
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Prediction of Human Pharmacokinetics From Chemical Structure: Combining Mechanistic Modeling with Machine Learning

Journal of Pharmaceutical Sciences
2024-01 | Journal article
DOI: 10.1016/j.xphs.2023.10.035
Contributors: Andrea Gruber; Florian Führer; Stephan Menz; Holger Diedam; Andreas H. Göller; Sebastian Schneckener
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Predictive Modeling of PROTAC Cell Permeability with Machine Learning

ACS Omega
2023-02-14 | Journal article
DOI: 10.1021/acsomega.2c07717
Contributors: Vasanthanathan Poongavanam; Florian Kölling; Anja Giese; Andreas H. Göller; Lutz Lehmann; Daniel Meibom; Jan Kihlberg
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What the Heck?─Automated Regioselectivity Calculations of Palladium-Catalyzed Heck Reactions Using Quantum Chemistry

ACS Omega
2022-12-13 | Journal article
DOI: 10.1021/acsomega.2c06378
Contributors: Nicolai Ree; Andreas H. Göller; Jan H. Jensen
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Ensemble completeness in conformer sampling: the case of small macrocycles

Journal of Cheminformatics
2021-12 | Journal article
DOI: 10.1186/s13321-021-00524-0
Contributors: Lea Seep; Anne Bonin; Katharina Meier; Holger Diedam; Andreas H. Göller
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Combined experimental and quantum mechanical elucidation of the synthetically accessible stereoisomers of Hydroxyestradienone (HED), the starting material for vilaprisan synthesis

Journal of Computer-Aided Molecular Design
2021-04 | Journal article
DOI: 10.1007/s10822-020-00353-7
Contributors: Tobias A. Plöger; Stefan Koep; Hans-Christian Militzer; Andreas H. Göller
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Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades

Drug Discovery Today
2020-09 | Journal article
DOI: 10.1016/j.drudis.2020.07.001
Contributors: Andreas H. Göller; Lara Kuhnke; Floriane Montanari; Anne Bonin; Sebastian Schneckener; Antonius ter Laak; Jörg Wichard; Mario Lobell; Alexander Hillisch
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Structure–Permeability Relationship of Semipeptidic Macrocycles—Understanding and Optimizing Passive Permeability and Efflux Ratio

Journal of Medicinal Chemistry
2020-07-09 | Journal article
DOI: 10.1021/acs.jmedchem.0c00013
Contributors: Antoine Le Roux; Émilie Blaise; Pierre-Luc Boudreault; Christian Comeau; Annie Doucet; Marilena Giarrusso; Marie-Pierre Collin; Thomas Neubauer; Florian Kölling; Andreas H. Göller et al.
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Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures

The Journal of Physical Chemistry B
2020-05-07 | Journal article
DOI: 10.1021/acs.jpcb.0c00549
Contributors: Sarah Schmitz; Jakob Seibert; Katja Ostermeir; Andreas Hansen; Andreas H. Göller; Stefan Grimme
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Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies

Journal of Cheminformatics
2019-12 | Journal article
DOI: 10.1186/s13321-019-0381-4
Contributors: Christoph A. Bauer; Gisbert Schneider; Andreas H. Göller
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Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters

Journal of Chemical Information and Modeling
2019-11-25 | Journal article
DOI: 10.1021/acs.jcim.9b00460
Contributors: Sebastian Schneckener; Sergio Grimbs; Jessica Hey; Stephan Menz; Maren Osmers; Steffen Schaper; Alexander Hillisch; Andreas H. Göller
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Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths

Molecular Informatics
2019-04 | Journal article
DOI: 10.1002/minf.201800115
Contributors: Christoph A. Bauer; Gisbert Schneider; Andreas H. Göller
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Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines

Journal of Chemical Information and Modeling
2019-02-25 | Journal article
DOI: 10.1021/acs.jcim.8b00758
Contributors: Lara Kuhnke; Antonius ter Laak; Andreas H. Göller
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MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes

ChemMedChem
2018-11-06 | Journal article
DOI: 10.1002/cmdc.201800309
Contributors: Arndt R. Finkelmann; Daria Goldmann; Gisbert Schneider; Andreas H. Göller
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Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water

Journal of Chemical Information and Modeling
2018-05-29 | Journal article
DOI: 10.1021/acs.jcim.8b00151
Contributors: Anna Theresa Cavasin; Alexander Hillisch; Felix Uellendahl; Sebastian Schneckener; Andreas H. Göller
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Site of Metabolism Prediction Based on ab initio Derived Atom Representations

ChemMedChem
2017-04-20 | Journal article
DOI: 10.1002/cmdc.201700097
Contributors: Arndt R. Finkelmann; Andreas H. Göller; Gisbert Schneider
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Peer review (17 reviews for 8 publications/grants)

Review activity for ACS omega. (1)
Review activity for Journal of chemical information and modeling. (6)
Review activity for Journal of cheminformatics. (1)
Review activity for Journal of computer-aided molecular design. (4)
Review activity for Journal of medicinal chemistry. (1)
Review activity for Journal of molecular modeling. (2)
Review activity for The journal of physical chemistry letters. (1)
Review activity for The journal of physical chemistry. (1)
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